X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal

Abstract

Supporting information: this article has supporting information at journals.iucr.org/b X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystalThe 1:1 complex of 8-hydroxyquinoline with squaric acid has been characterized using single-crystal X-ray diffraction, UV-vis spectroscopy, density functional theory (DFT) calculations, and photoluminescence, dielectric, piezoelectric and second-harmonic generation (SHG) studies. The title compound (8-hydroxyquinolinium hydrogen squarate; HQS) contains one protonated 8-hydroxyquinoline cation (C 9 H 8 NO + ) and one hydrogen squarate mono-anion (C 4 HO 4 À ). All the intermolecular hydrogen-bonding interactions present in the HQS crystal structure are analyzed by three-dimensional molecular Hirshfeld surface analysis and their relative contributions are determined from two-dimensional fingerprint plots. The structure of C 9 H 8 NO + ÁC 4 HO 4 À molecular complex has been optimized at the DFT/B3LYP/6-31G(d,p) level. The UV-vis spectroscopic data calculated by time-dependent density functional theory are compared with the experimental data. The LUMO+1, LUMO, HOMO and HOMOÀ1 energy values, their shapes and energy gaps are calculated using the B3LYP/6-31G(d,p) level of theory. The HQS material exhibits high SHG output (2.6 times of that of potassium dihydrogen phosphate), high photoluminescence emission centred at 474 nm and a piezoelectric charge coefficient of 3 pC N À1 . Henceforth, HQS can serve as an alternative potential candidate for multifunctional nonlinear optically active and piezoelectric crystals.

Evaluation of structural, optical and mechanical behaviour of L-argininium bis(trifluoroacetate) single crystal: An efficient organic material for second harmonic generation applications

“…Two contact distances can be associated with each point on the molecular HF surface: one is de indicating the contact distance of the adjacent atom outside from the HF surface and another one is di indicating the contact distance from the point to the adjacent atom inside the HF surface. The d norm ; normalized contact distance is a function of both d e and d i [27]. The HF surface mapped over d norm wraps both the acceptor as well as the donor interactions on the same surface [28,29].…”

Hydrogen-bonded structure and optical nonlinearities in the proton-transfer complex of 8-hydroxy-5-nitroquinoline with ρ-toluenesulfonic acid

“…The structural characterizations of 2-amino-4-picolinium toluenesulfonate [10], benzotriazolium p-toluenesulfonate [11], 2-amino-5-nitropyridinium ptoluenesulfonate [12], 8-hydroxy-7-nitroquinolinium-5-sulfonate monohydrate [13], L-histidinium ptoluenesulfonate [14], trans 4-[(4-dimethylaminophenyl)ethenyl]-N-methylquinolinium p-toluene sulfonate monohydrate [15], 4-methylanilinium p-toluenesulfonate [16] have been reported. Molecular structure and properties of trans-8-hydroxyquinoline [17], 8-hydroxyquinolinium succinate [18], 8-hydroxyquinolinium-3,5-dinitrobenzoate [19], 8-hydroxyquinolinium hydrogen maleate [20], 8-hydroxyquinolinium hydrogen squarate [21], substituted quinolinium iodides [22,23], (8-hydroxy-5-nitroquinolinium)-perchlorate-8hydroxy-5-nitroquinoline [24], 8-hydroxyquinolinium-4-nitrobenzoate-4-nitrobenzoic acid [25], quinolinium-2-carboxy-6-nitrobenzoate monohydrate [26], quinolinium bis-(7,7,8,8-tetracyanoquinodimethanide) [27], 8-hydroxyquinolinium-salicylate-salicylic acid [28], 8-hydroxy-1-methylquinolinium iodide hydrate [29] have been investigated. Here, we report hydrogen-bonded structure, supramolecular construction, Hirshfeld surface analysis and optical nonlinearities of proton-transfer complex.…”

Recent trends in crystallography – a current IUCr journals perspective

“…What can we know?'. Together, these papers are cited in a wide range of journals, including CrystEngComm, Journal of Nanoparticle Research, MRS Bulletin, Acta Materialia, Nature Communications and Physical Review Letters, as well as Journal of Applied Crystallography and Acta Crystallographica A.The two most cited recent papers in Structural Science, Crystal Engineering and Materials (Acta Crystallographica B) are:Gagné & Hawthorne (2018), an open-access paper with authors from Canada: 'Bond-length distributions for ions bonded to oxygen: metalloids and post-transition metals'; andGoel et al (2018) with authors from India and Portugal: 'X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal'. Apart from citations in Acta Crystallographica B, C and E, the former has been cited in journals such as Journal of Solid-State Chemistry and Chemistry in Materials, the latter inJournal of Alloys and Compounds, Chemical Physics Letters and Ionics.…”